2020-02-04 13:49:11 +01:00
|
|
|
# Molecule : Cyanogen
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-04 13:59:37 +01:00
|
|
|
# method : CC3,aug-cc-pVDZ
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-04 13:49:11 +01:00
|
|
|
|
2020-09-22 10:05:05 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
2020-02-04 13:49:11 +01:00
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
2020-05-27 10:00:13 +02:00
|
|
|
1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.19 _ _ false
|
